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All results from a given calculation for CH2OH (Hydroxymethyl radical)

using model chemistry: QCISD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-114.788368
Energy at 298.15K-114.790901
HF Energy-114.435209
Nuclear repulsion energy34.951042
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3850 3729 53.73      
2 A 3286 3183 11.90      
3 A 3142 3044 21.44      
4 A 1479 1433 11.23      
5 A 1373 1330 31.00      
6 A 1179 1142 96.14      
7 A 1057 1024 40.98      
8 A 645 625 61.23      
9 A 427 413 71.48      

Unscaled Zero Point Vibrational Energy (zpe) 8218.6 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 7961.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/aug-cc-pVDZ
ABC
6.28954 0.97680 0.85527

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.692 0.028 -0.072
O2 -0.678 -0.126 0.025
H3 1.240 -0.898 0.111
H4 1.127 0.998 0.192
H5 -1.096 0.738 -0.074

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.38231.09151.09531.9237
O21.38232.06982.13290.9647
H31.09152.06981.90102.8580
H41.09532.13291.90102.2535
H51.92370.96472.85802.2535

picture of Hydroxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 108.794 O2 C1 H3 113.063
O2 C1 H4 118.371 H3 C1 H4 120.757
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability